Adsorption studies of 2,3-butanedione and acetic acid on ζ-phosphorene sheets based on the first-principles study

Abstract

The advancement of group-VA two-dimensional materials leads to fascinating applications in this decade. One among the allotropes of the phosphorene group-VA elements is zeta phosphorene (ζ-PNS). The structural stability and electronic properties of ζ-PNS is studied based on density functional theory. The energy band gap of ζ-PNS is found to be 1.337 eV. The adsorption of 2,3-butanedione and acetic acid on ζ-PNS is studied, which is evolved during the fermentation process of yogurt. Moreover, the physisorption type of adsorption is noticed on ζ-PNS owing to 2,3-butanedione and acetic acid sorption. Besides, the charge transfer and electron density difference variations are recorded due to 2,3-butanedione and acetic acid adsorption on ζ-PNS. The changes in the band structure and density of states are also observed upon 2,3-butanedione and acetic acid adsorption on ζ-PNS. The findings prove that ζ-PNS is the proper base material to check the fermentation process of yogurt.